(methylcarbamothioylamino)-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]azanium

C17H20N3OS+ — CID 4164230

IUPAC(methylcarbamothioylamino)-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]azanium
SMILESCNC(=S)N[NH+]=Cc1ccccc1OCc1ccccc1C
InChIInChI=1S/C17H19N3OS/c1-13-7-3-4-9-15(13)12-21-16-10-6-5-8-14(16)11-19-20-17(22)18-2/h3-11H,12H2,1-2H3,(H2,18,20,22)/p+1
InChIKeyOOWNHTHLZLXVKU-UHFFFAOYSA-O
MW314.43 g/mol
LogP1.08
Rot. Bonds5

About (methylcarbamothioylamino)-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]azanium

(methylcarbamothioylamino)-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]azanium (PubChem CID 4164230) has the molecular formula C17H20N3OS+ and a molecular weight of 314.43 g/mol. Its IUPAC name is (methylcarbamothioylamino)-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]azanium.

Molecular Properties

Compound Name(methylcarbamothioylamino)-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]azanium
PubChem CID4164230
Molecular FormulaC17H20N3OS+
Molecular Weight314.43 g/mol
Exact Mass314.13
IUPAC Name(methylcarbamothioylamino)-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]azanium
SMILESCNC(=S)N[NH+]=Cc1ccccc1OCc1ccccc1C
InChIInChI=1S/C17H19N3OS/c1-13-7-3-4-9-15(13)12-21-16-10-6-5-8-14(16)11-19-20-17(22)18-2/h3-11H,12H2,1-2H3,(H2,18,20,22)/p+1
InChIKeyOOWNHTHLZLXVKU-UHFFFAOYSA-O
XLogP1.08
TPSA47.26 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (methylcarbamothioylamino)-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]azanium with MolForge

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Related Compounds

[2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3568111
[2-[(4-chlorophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium
CID 4159500
[2-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium
CID 4164224
[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3679852
1-[[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 3568112
[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3663053
(E)-4-[2-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one
CID 82184699
1-methyl-3-[(E)-(2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7575217
1-methyl-3-[(2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4159494
2-hydroxy-2-methyl-N-[(Z)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]propanamide
CID 39818823
2-[(2-methylphenyl)methoxy]benzamide
CID 7642222
4-chloro-N-[[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]aniline
CID 110840677

Frequently Asked Questions

What is the IUPAC name of (methylcarbamothioylamino)-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]azanium?
The IUPAC name of (methylcarbamothioylamino)-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]azanium (CID 4164230) is (methylcarbamothioylamino)-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]azanium.
What is the SMILES notation for (methylcarbamothioylamino)-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]azanium?
The canonical SMILES for (methylcarbamothioylamino)-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]azanium is CNC(=S)N[NH+]=Cc1ccccc1OCc1ccccc1C.
What is the InChIKey of (methylcarbamothioylamino)-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]azanium?
The InChIKey is OOWNHTHLZLXVKU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N3OS/c1-13-7-3-4-9-15(13)12-21-16-10-6-5-8-14(16)11-19-20-17(22)18-2/h3-11H,12H2,1-2H3,(H2,18,20,22)/p+1.
What are the key properties of (methylcarbamothioylamino)-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]azanium?
(methylcarbamothioylamino)-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]azanium has a molecular weight of 314.43 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (methylcarbamothioylamino)-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]azanium is sourced from PubChem (CID 4164230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).